4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine

C41H29F5N8O2 — CID 157184894

IUPAC4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine
SMILESCCOc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.Fc1ccc(-c2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C21H17FN4O.C20H12F4N4O/c1-2-27-19-9-7-18(8-10-19)26-21(16-11-13-23-14-12-16)20(24-25-26)15-3-5-17(22)6-4-15;21-15-3-1-13(2-4-15)18-19(14-9-11-25-12-10-14)28(27-26-18)16-5-7-17(8-6-16)29-20(22,23)24/h3-14H,2H2,1H3;1-12H
InChIKeyAOZULIPNCSYQDU-UHFFFAOYSA-N
MW760.73 g/mol
LogP9.57
Rot. Bonds9

About 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine

4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine (PubChem CID 157184894) has the molecular formula C41H29F5N8O2 and a molecular weight of 760.73 g/mol. Its IUPAC name is 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine.

Molecular Properties

Compound Name4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine
PubChem CID157184894
Molecular FormulaC41H29F5N8O2
Molecular Weight760.73 g/mol
Exact Mass760.23
IUPAC Name4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine
SMILESCCOc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.Fc1ccc(-c2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)cc1
InChIInChI=1S/C21H17FN4O.C20H12F4N4O/c1-2-27-19-9-7-18(8-10-19)26-21(16-11-13-23-14-12-16)20(24-25-26)15-3-5-17(22)6-4-15;21-15-3-1-13(2-4-15)18-19(14-9-11-25-12-10-14)28(27-26-18)16-5-7-17(8-6-16)29-20(22,23)24/h3-14H,2H2,1H3;1-12H
InChIKeyAOZULIPNCSYQDU-UHFFFAOYSA-N
XLogP9.57
TPSA105.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.73
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[1-[4-[3-(2-Phenylphenoxy)propyl]phenyl]triazol-4-yl]pyridine
CID 86305328
2-Methyl-5-[1-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(4-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine
CID 44530458
4-[4-[4-(4-Pentoxyphenyl)triazol-1-yl]phenyl]-2,6-dipyridin-2-ylpyridine
CID 162651464
4-[5-(4-Fluorophenyl)-2-(4-methoxyphenyl)triazol-4-yl]pyridine
CID 44290295
2-Methyl-5-[1-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine;2-methyl-5-[2-[(3-phenylmethoxyphenyl)methyl]pyrazol-3-yl]pyridine
CID 44530461
US10336721, Example 3
CID 122457327
4-(4-Fluorophenyl)-1-(3-fluoro-4-phenylmethoxyphenyl)triazole
CID 172434143
4-[3,5-Bis(trifluoromethyl)phenyl]-1-(4-butoxyphenyl)triazole
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2-(4-Fluorophenyl)-4-[4-[4-[2-(4-fluorophenyl)-7-methylpyrazolo[3,4-d]pyridazin-4-yl]phenoxy]phenyl]-7-methylpyrazolo[3,4-d]pyridazine
CID 139233223
7-Methyl-4-[4-[4-[7-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazin-4-yl]phenoxy]phenyl]-2-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyridazine
CID 139233224
4-(3-(1-(4-Fluorophenyl)-5-methyl-1 H-1,2,3-triazol-4-yl)-1-phenyl-1 H-pyrazol-4-yl)-2,6-bis(4-methoxyphenyl)pyridine
CID 155570044
6-Fluro-4-(2-(1-(4-methoxyphenyl)-1h-1,2,3-triazol-4-yl) ethoxy)-2-(trifluromethyl) quinoline
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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine?
The IUPAC name of 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine (CID 157184894) is 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine.
What is the SMILES notation for 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine?
The canonical SMILES for 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine is CCOc1ccc(-n2nnc(-c3ccc(F)cc3)c2-c2ccncc2)cc1.Fc1ccc(-c2nnn(-c3ccc(OC(F)(F)F)cc3)c2-c2ccncc2)cc1.
What is the InChIKey of 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine?
The InChIKey is AOZULIPNCSYQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O.C20H12F4N4O/c1-2-27-19-9-7-18(8-10-19)26-21(16-11-13-23-14-12-16)20(24-25-26)15-3-5-17(22)6-4-15;21-15-3-1-13(2-4-15)18-19(14-9-11-25-12-10-14)28(27-26-18)16-5-7-17(8-6-16)29-20(22,23)24/h3-14H,2H2,1H3;1-12H.
What are the key properties of 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine?
4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine has a molecular weight of 760.73 g/mol, XLogP of 9.57, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-ethoxyphenyl)-5-(4-fluorophenyl)triazol-4-yl]pyridine;4-[5-(4-fluorophenyl)-3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]pyridine is sourced from PubChem (CID 157184894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).